Geometry & MOs

Info

ID:

414871

PubChem CID:

135087843

Reduced:

O7N9C42H55 (1)

Stoich.:

A7B9C42D55 (1)

Weight, g/mol:

329.105879

ΔHf, kcal/mol:

-243.08

Dipole, Da:

6.67

IP(EA), eV:

 -8.28(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)CC3=CNC4=CC=CC=C43)C(=O)C5=CN(C=N5)C)C(C)C

DOS

IR

Vibrations